2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C18H23FN4O2 — CID 53192151

IUPAC2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCCc1nc(C2CCCN(C(=O)Cc3cccc(F)c3)C2)n[nH]1
InChIInChI=1S/C18H23FN4O2/c1-25-9-7-16-20-18(22-21-16)14-5-3-8-23(12-14)17(24)11-13-4-2-6-15(19)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,20,21,22)
InChIKeyCZTBERVKWFRRGW-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.08
Rot. Bonds6

About 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 53192151) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID53192151
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCOCCc1nc(C2CCCN(C(=O)Cc3cccc(F)c3)C2)n[nH]1
InChIInChI=1S/C18H23FN4O2/c1-25-9-7-16-20-18(22-21-16)14-5-3-8-23(12-14)17(24)11-13-4-2-6-15(19)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,20,21,22)
InChIKeyCZTBERVKWFRRGW-UHFFFAOYSA-N
XLogP2.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 53192151) is 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is COCCc1nc(C2CCCN(C(=O)Cc3cccc(F)c3)C2)n[nH]1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is CZTBERVKWFRRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-25-9-7-16-20-18(22-21-16)14-5-3-8-23(12-14)17(24)11-13-4-2-6-15(19)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,20,21,22).
What are the key properties of 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 346.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53192151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).